============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 -2.584 -4.074 15.517 -99.200 -91.000 TRP 3 1.040 -7.542 -6.705 9.349 -99.200 -91.000 TRP6 3 1.020 -9.535 -7.090 10.524 -99.200 -91.000 HIS 15 0.900 1.224 0.712 17.257 -99.200 -91.000 PHE 18 1.000 0.332 -4.853 17.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA15 PHE 1 HA -0.21 -0.05 0.15 -0.75 4.62 3.76 1ienA15 PHE 1 HB2 -0.20 0.04 0.04 -0.04 3.15 2.98 1ienA15 PHE 1 HB3 -0.29 -0.08 0.13 -0.04 3.06 2.78 1ienA15 PHE 1 HD2 -0.49 -0.08 0.01 -0.04 7.28 6.68 1ienA15 PHE 1 HE2 -0.60 0.07 -0.12 -0.04 7.38 6.69 1ienA15 PHE 1 HZ -0.63 -0.11 -0.38 -0.04 7.32 6.16 1ienA15 ASN 2 H -0.10 0.15 0.09 -0.55 8.53 8.11 1ienA15 ASN 2 HA -0.86 0.10 0.34 -0.75 4.76 3.59 1ienA15 ASN 2 HB2 -0.95 0.07 -0.01 -0.04 2.88 1.95 1ienA15 ASN 2 HB3 -2.90 -0.03 0.21 -0.04 2.79 0.03 1ienA15 ASN 2 HD21 -0.78 -0.01 0.05 -0.04 7.03 6.26 1ienA15 ASN 2 HD22 -0.29 0.04 0.01 -0.04 7.74 7.46 1ienA15 TRP 3 H -1.86 0.18 0.24 -0.55 7.97 5.98 1ienA15 TRP 3 HA -0.31 0.12 0.67 -0.75 4.62 4.35 1ienA15 TRP 3 HB2 -0.11 0.05 -0.02 -0.04 3.23 3.11 1ienA15 TRP 3 HB3 -0.11 0.06 0.09 -0.04 3.23 3.23 1ienA15 TRP 3 HD1 -0.06 0.07 -0.01 -0.04 7.22 7.18 1ienA15 TRP 3 HE1 -0.03 0.04 0.02 -0.04 10.20 10.18 1ienA15 TRP 3 HE3 -0.10 0.04 0.00 -0.04 7.59 7.49 1ienA15 TRP 3 HZ2 -0.03 0.03 0.02 -0.04 7.44 7.42 1ienA15 TRP 3 HZ3 -0.05 0.04 0.02 -0.04 7.13 7.09 1ienA15 TRP 3 HH2 -0.03 0.03 0.02 -0.04 7.19 7.16 1ienA15 ARG 4 H -0.22 0.15 0.02 -0.55 8.46 7.85 1ienA15 ARG 4 HA 0.08 0.03 0.36 -0.75 4.34 4.06 1ienA15 ARG 4 HB2 -0.00 -0.08 0.10 -0.04 1.90 1.88 1ienA15 ARG 4 HB3 -0.15 0.24 0.04 -0.04 1.80 1.89 1ienA15 ARG 4 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.61 1ienA15 ARG 4 HG3 -0.01 -0.00 -0.07 -0.04 1.67 1.54 1ienA15 ARG 4 HD2 0.06 -0.01 0.07 -0.04 3.22 3.29 1ienA15 ARG 4 HD3 0.09 -0.02 0.02 -0.04 3.22 3.27 1ienA15 CYS 5 H -0.46 0.33 -0.53 -0.55 8.50 7.28 1ienA15 CYS 5 HA -0.09 0.12 0.57 -0.75 4.58 4.43 1ienA15 CYS 5 HB2 -0.32 0.06 -0.03 -0.04 2.97 2.65 1ienA15 CYS 5 HB3 -0.98 0.04 -0.10 -0.04 2.97 1.89 1ienA15 CYS 6 H -0.49 0.17 -0.19 -0.55 8.50 7.43 1ienA15 CYS 6 HA -0.05 -0.03 0.31 -0.75 4.58 4.07 1ienA15 CYS 6 HB2 -0.06 0.03 0.13 -0.04 2.97 3.03 1ienA15 CYS 6 HB3 -0.02 0.01 0.07 -0.04 2.97 3.00 1ienA15 LEU 7 H -0.04 0.41 -0.50 -0.55 8.37 7.69 1ienA15 LEU 7 HA 0.01 0.06 0.48 -0.75 4.35 4.15 1ienA15 LEU 7 HB2 0.01 -0.05 0.09 -0.04 1.64 1.64 1ienA15 LEU 7 HB3 0.02 -0.03 0.04 -0.04 1.64 1.64 1ienA15 LEU 7 HG -0.00 0.10 -0.16 -0.04 1.64 1.54 1ienA15 LEU 7 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.63 1ienA15 LEU 7 HD23 0.05 -0.04 -0.05 -0.04 0.89 0.80 1ienA15 ILE 8 H -0.01 0.38 -0.61 -0.55 8.25 7.46 1ienA15 ILE 8 HA 0.01 0.14 0.66 -0.75 4.18 4.24 1ienA15 ILE 8 HB 0.03 0.01 0.07 -0.04 1.89 1.96 1ienA15 ILE 8 HG12 -0.02 0.07 0.08 -0.04 1.49 1.59 1ienA15 ILE 8 HG13 0.00 -0.07 0.10 -0.04 1.21 1.20 1ienA15 ILE 8 HG23 0.03 -0.09 -0.01 -0.04 0.93 0.82 1ienA15 ILE 8 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1ienA15 PRO 9 HA 0.02 0.15 0.65 -0.51 4.44 4.75 1ienA15 PRO 9 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1ienA15 PRO 9 HB3 0.01 0.09 0.11 -0.04 2.02 2.20 1ienA15 PRO 9 HG2 0.01 0.00 0.13 -0.04 2.03 2.14 1ienA15 PRO 9 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1ienA15 PRO 9 HD2 0.02 0.09 0.27 -0.04 3.68 4.01 1ienA15 PRO 9 HD3 0.01 0.29 0.25 -0.04 3.65 4.16 1ienA15 ALA 10 H 0.02 0.21 0.01 -0.55 8.40 8.10 1ienA15 ALA 10 HA 0.01 0.11 0.35 -0.75 4.34 4.05 1ienA15 ALA 10 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1ienA15 CYS 11 H 0.06 0.05 -1.23 -0.55 8.50 6.83 1ienA15 CYS 11 HA 0.22 0.21 0.73 -0.75 4.58 4.99 1ienA15 CYS 11 HB2 0.12 -0.03 -0.13 -0.04 2.97 2.89 1ienA15 CYS 11 HB3 0.10 0.28 -0.03 -0.04 2.97 3.28 1ienA15 ARG 12 H 0.08 0.51 0.08 -0.55 8.46 8.58 1ienA15 ARG 12 HA 0.14 -0.06 0.46 -0.75 4.34 4.12 1ienA15 ARG 12 HB2 0.06 -0.03 0.13 -0.04 1.90 2.01 1ienA15 ARG 12 HB3 0.05 0.34 0.27 -0.04 1.80 2.42 1ienA15 ARG 12 HG2 0.04 0.02 0.34 -0.04 1.67 2.03 1ienA15 ARG 12 HG3 0.04 0.01 -0.01 -0.04 1.67 1.67 1ienA15 ARG 12 HD2 0.02 -0.06 0.03 -0.04 3.22 3.18 1ienA15 ARG 12 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1ienA15 ARG 13 H 0.04 0.36 -0.05 -0.55 8.46 8.26 1ienA15 ARG 13 HA 0.03 0.11 0.47 -0.75 4.34 4.19 1ienA15 ARG 13 HB2 0.01 0.20 0.11 -0.04 1.90 2.18 1ienA15 ARG 13 HB3 0.00 0.01 -0.02 -0.04 1.80 1.74 1ienA15 ARG 13 HG2 0.02 0.01 0.04 -0.04 1.67 1.69 1ienA15 ARG 13 HG3 0.02 -0.03 0.00 -0.04 1.67 1.62 1ienA15 ARG 13 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 1ienA15 ARG 13 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 1ienA15 ASN 14 H -0.02 0.02 -0.76 -0.55 8.53 7.23 1ienA15 ASN 14 HA -0.12 0.12 0.54 -0.75 4.76 4.55 1ienA15 ASN 14 HB2 -0.25 0.05 -0.10 -0.04 2.88 2.54 1ienA15 ASN 14 HB3 -0.30 -0.03 0.08 -0.04 2.79 2.49 1ienA15 ASN 14 HD21 -0.06 -0.02 0.01 -0.04 7.03 6.92 1ienA15 ASN 14 HD22 -0.02 -0.07 -0.03 -0.04 7.74 7.58 1ienA15 HIS 15 H 0.04 0.13 -0.53 -0.55 8.41 7.50 1ienA15 HIS 15 HA 0.08 0.16 0.77 -0.75 4.63 4.88 1ienA15 HIS 15 HB2 0.22 -0.02 0.08 -0.04 3.26 3.50 1ienA15 HIS 15 HB3 0.28 -0.17 -0.01 -0.04 3.20 3.27 1ienA15 HIS 15 HD2 0.06 -0.02 0.03 -0.04 6.97 7.00 1ienA15 HIS 15 HE1 0.16 -0.01 -0.03 -0.04 7.75 7.83 1ienA15 LYS 16 H 0.25 0.19 0.18 -0.55 8.42 8.49 1ienA15 LYS 16 HA 0.12 0.07 0.50 -0.75 4.32 4.25 1ienA15 LYS 16 HB2 0.07 0.11 -0.07 -0.04 1.87 1.94 1ienA15 LYS 16 HB3 0.07 0.11 0.34 -0.04 1.79 2.27 1ienA15 LYS 16 HG2 0.06 -0.03 -0.16 -0.04 1.46 1.29 1ienA15 LYS 16 HG3 0.06 -0.01 0.05 -0.04 1.46 1.51 1ienA15 LYS 16 HD2 0.04 0.02 -0.00 -0.04 1.69 1.70 1ienA15 LYS 16 HD3 0.04 0.01 -0.00 -0.04 1.68 1.68 1ienA15 LYS 16 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 1ienA15 LYS 16 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1ienA15 LYS 17 H 0.12 0.70 -0.05 -0.55 8.42 8.63 1ienA15 LYS 17 HA 0.09 0.12 0.49 -0.75 4.32 4.27 1ienA15 LYS 17 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 1ienA15 LYS 17 HB3 0.05 0.01 0.09 -0.04 1.79 1.90 1ienA15 LYS 17 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1ienA15 LYS 17 HG3 0.07 0.22 0.14 -0.04 1.46 1.85 1ienA15 LYS 17 HD2 0.04 0.06 -0.01 -0.04 1.69 1.73 1ienA15 LYS 17 HD3 0.13 -0.28 -0.14 -0.04 1.68 1.35 1ienA15 LYS 17 HE2 -0.14 -0.02 -0.15 -0.04 2.99 2.63 1ienA15 LYS 17 HE3 0.01 0.01 -0.49 -0.04 2.99 2.47 1ienA15 PHE 18 H 0.27 0.05 -0.50 -0.55 8.34 7.61 1ienA15 PHE 18 HA -0.06 0.13 0.42 -0.75 4.62 4.35 1ienA15 PHE 18 HB2 -0.08 0.01 -0.00 -0.04 3.15 3.04 1ienA15 PHE 18 HB3 0.08 -0.02 -0.12 -0.04 3.06 2.96 1ienA15 PHE 18 HD2 -0.63 0.03 0.05 -0.04 7.28 6.69 1ienA15 PHE 18 HE2 -0.63 0.00 0.00 -0.04 7.38 6.71 1ienA15 PHE 18 HZ -0.69 0.00 0.00 -0.04 7.32 6.60 1ienA15 CYS 19 H 0.25 0.03 -0.66 -0.55 8.50 7.58 1ienA15 CYS 19 HA 0.14 0.17 0.50 -0.75 4.58 4.63 1ienA15 CYS 19 HB2 0.13 0.12 0.07 -0.04 2.97 3.25 1ienA15 CYS 19 HB3 0.07 0.00 0.04 -0.04 2.97 3.04